ChemSpider 2D Image | D-(+)-Mannosamine | C6H13NO5

D-(+)-Mannosamine

  • Molecular FormulaC6H13NO5
  • Average mass179.171 Da
  • Monoisotopic mass179.079376 Da
  • ChemSpider ID110483
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14307-02-9 [RN]
2-Amino-2-deoxy-D-mannose [ACD/IUPAC Name]
2-Amino-2-deoxymannose
2-Amino-2-desoxy-D-mannose [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-D-mannose [French] [ACD/IUPAC Name]
aldehydo-D-mannosamine
D-(+)-Mannosamine
D-Mannose, 2-amino-2-deoxy- [ACD/Index Name]
Mannose, 2-amino-2-deoxy-
Mannose, 2-amino-2-deoxy-, D-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14307-02-9; 2636-92-2 [DBID]
CHEBI:27503 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 532.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -3.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 85.5±3.0 dyne/cm
Molar Volume: 120.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-008  (Modified Grain method)
    MP  (exp database):  88 deg C
    Subcooled liquid VP: 3.64E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.23  (KowWin est)
  Log Kaw used:  -13.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7356
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4899  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3470  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1151
   Biowin6 (MITI Non-Linear Model):   0.9794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0296
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 9.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  0.000457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.0353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1014 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+012  hours   (4.224E+010 days)
    Half-Life from Model Lake : 1.106E+013  hours   (4.608E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.61e-008       2.21         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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